3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H19ClN2O5S — CID 2928096

About 3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2928096) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is 3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 2928096
• Molecular Formula: C21H19ClN2O5S
• Molecular Weight: 446.91 g/mol
• Exact Mass: 446.07
• IUPAC Name: 3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCN1C(=O)SC(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)C1=O
• InChI: InChI=1S/C21H19ClN2O5S/c1-2-3-9-23-20(25)19(30-21(23)26)12-14-7-8-18(17(22)11-14)29-13-15-5-4-6-16(10-15)24(27)28/h4-8,10-12H,2-3,9,13H2,1H3
• InChIKey: MIJJABYJRWBNLK-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.91
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2928096) is 3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)SC(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)C1=O.

What is the InChIKey of 3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MIJJABYJRWBNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-2-3-9-23-20(25)19(30-21(23)26)12-14-7-8-18(17(22)11-14)29-13-15-5-4-6-16(10-15)24(27)28/h4-8,10-12H,2-3,9,13H2,1H3.

What are the key properties of 3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 446.91 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2928096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).